--------------------------------------------------------------------------
By default, for Open MPI 4.0 and later, infiniband ports on a device
are not used by default.  The intent is to use UCX for these devices.
You can override this policy by setting the btl_openib_allow_ib MCA parameter
to true.

  Local host:              c003
  Local adapter:           mlx5_0
  Local port:              1

--------------------------------------------------------------------------
--------------------------------------------------------------------------
WARNING: There was an error initializing an OpenFabrics device.

  Local host:   c003
  Local device: mlx5_0
--------------------------------------------------------------------------
Traceback (most recent call last):
  File "../../td/EquilibriumCrystalStructure__TD_457028483760_000/runner", line 156, in <module>
    forces = atoms.get_forces()
  File "/usr/local/lib/python3.8/dist-packages/ase/atoms.py", line 787, in get_forces
    forces = self._calc.get_forces(self)
  File "/usr/local/lib/python3.8/dist-packages/ase/calculators/abc.py", line 30, in get_forces
    return self.get_property('forces', atoms)
  File "/usr/local/lib/python3.8/dist-packages/ase/calculators/calculator.py", line 500, in get_property
    self.calculate(atoms, [name], system_changes)
  File "/usr/local/lib/python3.8/dist-packages/ase/calculators/lammpslib.py", line 356, in calculate
    self.propagate(atoms, properties, system_changes, 0)
  File "/usr/local/lib/python3.8/dist-packages/ase/calculators/lammpslib.py", line 462, in propagate
    self.lmp.command('run %d' % n_steps)
  File "/usr/local/lib/python3.8/dist-packages/lammps/core.py", line 581, in command
    self.lib.lammps_command(self.lmp,cmd)
  File "/usr/local/lib/python3.8/dist-packages/lammps/core.py", line 49, in __exit__
    raise self.lmp._lammps_exception
Exception: ERROR on proc 0: step0: ran out of space on far_nbrs: top=10710, max=10000 (src/REAXFF/reaxff_alloc
free(): invalid pointer
[c003:1169749] *** Process received signal ***
[c003:1169749] Signal: Aborted (6)
[c003:1169749] Signal code:  (-6)
[c003:1169749] [ 0] /lib/x86_64-linux-gnu/libc.so.6(+0x43090)[0x7fb95ea83090]
[c003:1169749] [ 1] /lib/x86_64-linux-gnu/libc.so.6(gsignal+0xcb)[0x7fb95ea8300b]
[c003:1169749] [ 2] /lib/x86_64-linux-gnu/libc.so.6(abort+0x12b)[0x7fb95ea62859]
[c003:1169749] [ 3] /lib/x86_64-linux-gnu/libc.so.6(+0x8d26e)[0x7fb95eacd26e]
[c003:1169749] [ 4] /lib/x86_64-linux-gnu/libc.so.6(+0x952fc)[0x7fb95ead52fc]
[c003:1169749] [ 5] /lib/x86_64-linux-gnu/libc.so.6(+0x96b2c)[0x7fb95ead6b2c]
[c003:1169749] [ 6] /usr/local/lib/liblammps.so(_ZN6ReaxFF11Delete_ListEPNS_9reax_listE+0x9f)[0x7fb86115e23f]
[c003:1169749] [ 7] /usr/local/lib/liblammps.so(_ZN9LAMMPS_NS10PairReaxFFD1Ev+0x13b)[0x7fb86114f25b]
[c003:1169749] [ 8] /usr/local/lib/liblammps.so(_ZN9LAMMPS_NS10PairReaxFFD0Ev+0xd)[0x7fb86114f56d]
[c003:1169749] [ 9] /usr/local/lib/liblammps.so(_ZN9LAMMPS_NS5ForceD1Ev+0xa8)[0x7fb860cb58f8]
[c003:1169749] [10] /usr/local/lib/liblammps.so(_ZN9LAMMPS_NS5ForceD0Ev+0xd)[0x7fb860cb5bfd]
[c003:1169749] [11] /usr/local/lib/liblammps.so(_ZN9LAMMPS_NS6LAMMPS7destroyEv+0x45)[0x7fb860d02e75]
[c003:1169749] [12] /usr/local/lib/liblammps.so(_ZN9LAMMPS_NS6LAMMPSD1Ev+0x48)[0x7fb860d05c08]
[c003:1169749] [13] /usr/local/lib/liblammps.so(lammps_close+0x12)[0x7fb860d2e882]
[c003:1169749] [14] /lib/x86_64-linux-gnu/libffi.so.7(+0x6ff5)[0x7fb8bcd03ff5]
[c003:1169749] [15] /lib/x86_64-linux-gnu/libffi.so.7(+0x640a)[0x7fb8bcd0340a]
[c003:1169749] [16] /usr/lib/python3.8/lib-dynload/_ctypes.cpython-38-x86_64-linux-gnu.so(_ctypes_callproc+0x5b6)[0x7fb8bcd22306]
[c003:1169749] [17] /usr/lib/python3.8/lib-dynload/_ctypes.cpython-38-x86_64-linux-gnu.so(+0x13ae7)[0x7fb8bcd22ae7]
[c003:1169749] [18] python3(_PyObject_MakeTpCall+0x296)[0x5f7056]
[c003:1169749] [19] python3(_PyEval_EvalFrameDefault+0x5dae)[0x57107e]
[c003:1169749] [20] python3(_PyFunction_Vectorcall+0x1b6)[0x5f6836]
[c003:1169749] [21] python3(_PyEval_EvalFrameDefault+0x90f)[0x56bbdf]
[c003:1169749] [22] python3(_PyFunction_Vectorcall+0x1b6)[0x5f6836]
[c003:1169749] [23] python3[0x5a7881]
[c003:1169749] [24] python3[0x69ffcb]
[c003:1169749] [25] python3[0x4f02a0]
[c003:1169749] [26] python3(_PyGC_CollectNoFail+0x2f)[0x674bef]
[c003:1169749] [27] python3(PyImport_Cleanup+0x244)[0x686024]
[c003:1169749] [28] python3(Py_FinalizeEx+0x7f)[0x68080f]
[c003:1169749] [29] python3(Py_RunMain+0x32d)[0x6b823d]
[c003:1169749] *** End of error message ***
Aborted (core dumped)
Command exited with non-zero status 134

{"realtime":9.97,"usertime":4.13,"systime":13.57,"memmax":143032,"memavg":0}